3-N-[4-bromo-3-fluoro-5-[tetrafluoro(phosphanyl)-λ6-sulfanyl]phenyl]-1H-1,2,4-triazole-3,5-diamine

C8H8BrF5N5PS — CID 129132017

IUPAC3-N-[4-bromo-3-fluoro-5-[tetrafluoro(phosphanyl)-λ6-sulfanyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(F)c(Br)c(S(F)(F)(F)(F)P)c2)n[nH]1
InChIInChI=1S/C8H8BrF5N5PS/c9-6-4(10)1-3(16-8-17-7(15)18-19-8)2-5(6)21(11,12,13,14)20/h1-2H,20H2,(H4,15,16,17,18,19)
InChIKeyJKQYGKWVNWFJIB-UHFFFAOYSA-N
MW412.12 g/mol
LogP4.60
Rot. Bonds3

About 3-N-[4-bromo-3-fluoro-5-[tetrafluoro(phosphanyl)-λ6-sulfanyl]phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[4-bromo-3-fluoro-5-[tetrafluoro(phosphanyl)-λ6-sulfanyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 129132017) has the molecular formula C8H8BrF5N5PS and a molecular weight of 412.12 g/mol. Its IUPAC name is 3-N-[4-bromo-3-fluoro-5-[tetrafluoro(phosphanyl)-λ6-sulfanyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-bromo-3-fluoro-5-[tetrafluoro(phosphanyl)-λ6-sulfanyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID129132017
Molecular FormulaC8H8BrF5N5PS
Molecular Weight412.12 g/mol
Exact Mass410.93
IUPAC Name3-N-[4-bromo-3-fluoro-5-[tetrafluoro(phosphanyl)-λ6-sulfanyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(F)c(Br)c(S(F)(F)(F)(F)P)c2)n[nH]1
InChIInChI=1S/C8H8BrF5N5PS/c9-6-4(10)1-3(16-8-17-7(15)18-19-8)2-5(6)21(11,12,13,14)20/h1-2H,20H2,(H4,15,16,17,18,19)
InChIKeyJKQYGKWVNWFJIB-UHFFFAOYSA-N
XLogP4.60
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.12
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-bromo-3-fluoro-5-[tetrafluoro(phosphanyl)-λ6-sulfanyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-bromo-3-fluoro-5-[tetrafluoro(phosphanyl)-λ6-sulfanyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 129132017) is 3-N-[4-bromo-3-fluoro-5-[tetrafluoro(phosphanyl)-λ6-sulfanyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-bromo-3-fluoro-5-[tetrafluoro(phosphanyl)-λ6-sulfanyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-bromo-3-fluoro-5-[tetrafluoro(phosphanyl)-λ6-sulfanyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(F)c(Br)c(S(F)(F)(F)(F)P)c2)n[nH]1.
What is the InChIKey of 3-N-[4-bromo-3-fluoro-5-[tetrafluoro(phosphanyl)-λ6-sulfanyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is JKQYGKWVNWFJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF5N5PS/c9-6-4(10)1-3(16-8-17-7(15)18-19-8)2-5(6)21(11,12,13,14)20/h1-2H,20H2,(H4,15,16,17,18,19).
What are the key properties of 3-N-[4-bromo-3-fluoro-5-[tetrafluoro(phosphanyl)-λ6-sulfanyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[4-bromo-3-fluoro-5-[tetrafluoro(phosphanyl)-λ6-sulfanyl]phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 412.12 g/mol, XLogP of 4.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-bromo-3-fluoro-5-[tetrafluoro(phosphanyl)-λ6-sulfanyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 129132017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).